4-hydroxy-N-[(S)-[4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]cyclohexane-1-carboxamide

C21H20F6N2O2 — CID 89310317

IUPAC4-hydroxy-N-[(S)-[4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]cyclohexane-1-carboxamide
SMILESO=C(N[C@@H](c1ccc(C(F)(F)F)cc1)c1ncccc1C(F)(F)F)C1CCC(O)CC1
InChIInChI=1S/C21H20F6N2O2/c22-20(23,24)14-7-3-12(4-8-14)17(18-16(21(25,26)27)2-1-11-28-18)29-19(31)13-5-9-15(30)10-6-13/h1-4,7-8,11,13,15,17,30H,5-6,9-10H2,(H,29,31)/t13?,15?,17-/m0/s1
InChIKeyQQCHVKTVDYSQPF-PGEKIEPBSA-N
MW446.39 g/mol
LogP4.88
Rot. Bonds4

About 4-hydroxy-N-[(S)-[4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]cyclohexane-1-carboxamide

4-hydroxy-N-[(S)-[4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]cyclohexane-1-carboxamide (PubChem CID 89310317) has the molecular formula C21H20F6N2O2 and a molecular weight of 446.39 g/mol. Its IUPAC name is 4-hydroxy-N-[(S)-[4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]cyclohexane-1-carboxamide.

Molecular Properties

Compound Name4-hydroxy-N-[(S)-[4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]cyclohexane-1-carboxamide
PubChem CID89310317
Molecular FormulaC21H20F6N2O2
Molecular Weight446.39 g/mol
Exact Mass446.14
IUPAC Name4-hydroxy-N-[(S)-[4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]cyclohexane-1-carboxamide
SMILESO=C(N[C@@H](c1ccc(C(F)(F)F)cc1)c1ncccc1C(F)(F)F)C1CCC(O)CC1
InChIInChI=1S/C21H20F6N2O2/c22-20(23,24)14-7-3-12(4-8-14)17(18-16(21(25,26)27)2-1-11-28-18)29-19(31)13-5-9-15(30)10-6-13/h1-4,7-8,11,13,15,17,30H,5-6,9-10H2,(H,29,31)/t13?,15?,17-/m0/s1
InChIKeyQQCHVKTVDYSQPF-PGEKIEPBSA-N
XLogP4.88
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.39
LogP ≤ 54.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-N-[(S)-[4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]cyclohexane-1-carboxamide?
The IUPAC name of 4-hydroxy-N-[(S)-[4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]cyclohexane-1-carboxamide (CID 89310317) is 4-hydroxy-N-[(S)-[4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]cyclohexane-1-carboxamide.
What is the SMILES notation for 4-hydroxy-N-[(S)-[4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]cyclohexane-1-carboxamide?
The canonical SMILES for 4-hydroxy-N-[(S)-[4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]cyclohexane-1-carboxamide is O=C(N[C@@H](c1ccc(C(F)(F)F)cc1)c1ncccc1C(F)(F)F)C1CCC(O)CC1.
What is the InChIKey of 4-hydroxy-N-[(S)-[4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]cyclohexane-1-carboxamide?
The InChIKey is QQCHVKTVDYSQPF-PGEKIEPBSA-N. The full InChI is InChI=1S/C21H20F6N2O2/c22-20(23,24)14-7-3-12(4-8-14)17(18-16(21(25,26)27)2-1-11-28-18)29-19(31)13-5-9-15(30)10-6-13/h1-4,7-8,11,13,15,17,30H,5-6,9-10H2,(H,29,31)/t13?,15?,17-/m0/s1.
What are the key properties of 4-hydroxy-N-[(S)-[4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]cyclohexane-1-carboxamide?
4-hydroxy-N-[(S)-[4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]cyclohexane-1-carboxamide has a molecular weight of 446.39 g/mol, XLogP of 4.88, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-N-[(S)-[4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]cyclohexane-1-carboxamide is sourced from PubChem (CID 89310317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).